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	hartrees
Energy at 0K	-50.985223
Energy at 298.15K	-50.992819
HF Energy	-50.985223
Nuclear repulsion energy	121.674343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3038	9.98
2	A₁	3059	2954	64.43
3	A₁	1438	1389	12.57
4	A₁	916	885	18.79
5	A₁	640	618	3.42
6	A₁	386	373	0.03
7	A₁	279	269	1.90
8	A₂	1187	1146	0.00
9	A₂	1102	1064	0.00
10	A₂	717	692	0.00
11	E	3146	3038	1.86
11	E	3146	3038	1.86
12	E	3065	2960	10.56
12	E	3065	2960	10.58
13	E	1426	1377	3.33
13	E	1426	1377	3.33
14	E	1253	1210	22.42
14	E	1253	1210	22.42
15	E	1189	1149	15.23
15	E	1189	1149	15.23
16	E	785	758	0.61
16	E	785	758	0.61
17	E	716	691	41.73
17	E	716	691	41.73
18	E	649	627	2.91
18	E	649	627	2.92
19	E	271	262	1.66
19	E	271	262	1.66
20	E	171	165	0.01
20	E	171	165	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.615	0.412
C2	1.398	-0.807	0.412
C3	-1.398	-0.807	0.412
S4	1.568	0.905	-0.257
S5	0.000	-1.811	-0.257
S6	-1.568	0.905	-0.257
H7	0.000	1.546	1.512
H8	1.339	-0.773	1.512
H9	-1.339	-0.773	1.512
H10	0.000	2.677	0.128
H11	2.319	-1.339	0.128
H12	-2.319	-1.339	0.128

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7966	2.7966	1.8464	3.4902	1.8464	1.1028	2.9505	2.9505	1.0999	3.7653	3.7653
C2	2.7966		2.7966	1.8464	1.8464	3.4902	2.9505	1.1028	2.9505	3.7653	1.0999	3.7653
C3	2.7966	2.7966		3.4902	1.8464	1.8464	2.9505	2.9505	1.1028	3.7653	3.7653	1.0999
S4	1.8464	1.8464	3.4902		3.1366	3.1366	2.4495	2.4495	3.7947	2.3972	2.3972	4.5046
S5	3.4902	1.8464	1.8464	3.1366		3.1366	3.7947	2.4495	2.4495	4.5046	2.3972	2.3972
S6	1.8464	3.4902	1.8464	3.1366	3.1366		2.4495	3.7947	2.4495	2.3972	4.5046	2.3972
H7	1.1028	2.9505	2.9505	2.4495	3.7947	2.4495		2.6780	2.6780	1.7879	3.9515	3.9515
H8	2.9505	1.1028	2.9505	2.4495	2.4495	3.7947	2.6780		2.6780	3.9515	1.7879	3.9515
H9	2.9505	2.9505	1.1028	3.7947	2.4495	2.4495	2.6780	2.6780		3.9515	3.9515	1.7879
H10	1.0999	3.7653	3.7653	2.3972	4.5046	2.3972	1.7879	3.9515	3.9515		4.6371	4.6371
H11	3.7653	1.0999	3.7653	2.3972	2.3972	4.5046	3.9515	1.7879	3.9515	4.6371		4.6371
H12	3.7653	3.7653	1.0999	4.5046	2.3972	2.3972	3.9515	3.9515	1.7879	4.6371	4.6371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.454	C1	S6	C3	98.454
C2	S5	C3	98.454	S4	C1	S6	116.289
S4	C1	H7	109.722	S4	C1	H10	106.117
S4	C2	S5	116.289	S4	C2	H8	109.722
S4	C2	H11	106.117	S5	C2	H8	109.722
S5	C2	H11	106.117	S5	C3	S6	116.289
S5	C3	H9	109.722	S5	C3	H12	106.117
S6	C1	H7	109.722	S6	C1	H10	106.117
S6	C3	H9	109.722	S6	C3	H12	106.117
H7	C1	H10	108.519	H8	C2	H11	108.519
H9	C3	H12	108.519

All results from a given calculation for C₃H₆S₃ (1,3,5-Trithiane)

using model chemistry: B3LYP/CEP-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.440
2	C	-0.440
3	C	-0.440
4	S	0.024
5	S	0.024
6	S	0.024
7	H	0.190
8	H	0.190
9	H	0.190
10	H	0.225
11	H	0.225
12	H	0.225

	x	y	z
x	13.564	0.000	0.000
y	0.000	13.566	-0.000
z	0.000	-0.000	8.045

<r²>	164.060
(<r²>)^1/2	12.809

All results from a given calculation for C3H6S3 (1,3,5-Trithiane)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₃H₆S₃ (1,3,5-Trithiane)